NbCl4
NbCl4 is a stable, semiconducting inorganic compound composed of niobium and chlorine that is frequently studied for its structural properties.
About NbCl4
NbCl4 is a thermodynamically stable binary halide featuring niobium in a specific oxidation state. As a semiconducting material, it represents a significant subject of study within the broader landscape of transition metal halides, characterized by its presence on the convex hull of stability.
With numerous reported structures across various databases, this compound serves as a critical reference point for understanding niobium-based coordination chemistry. Its electronic properties and structural versatility make it a compelling subject for researchers investigating the fundamental behavior of metal-halide systems.
Key Properties
Cross-validated computational properties for NbCl4, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of NbCl4. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for NbCl4, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.08 | 0.0000 | -5.246 | 2.94 |
| — | — | 1.06 | 0.0000 | -1.544 | — |
| C2/m (No. 12) | monoclinic | 0.95 | 0.0000 | -1.308 | — |
| — | — | 2.00 | 0.0061 | -1.538 | — |
| — | — | 0.00 | 0.0763 | -1.468 | — |
| — | — | 0.00 | 0.0987 | -1.445 | — |
| — | — | 0.00 | 0.1374 | -1.407 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 2.61 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.59 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 3.23 |
| P4mm (No. 99) | tetragonal | — | — | — | 3.49 |
| P2 (No. 3) | monoclinic | — | — | — | 3.27 |
Applications
Where NbCl4 is used.
Frequently Asked Questions
Common questions about NbCl4, answered from cross-validated data.
What is NbCl4?
NbCl4 is a stable, semiconducting inorganic compound composed of niobium and chlorine that is frequently studied for its structural properties.
What is NbCl4 used for?
What is the band gap of NbCl4?
Is NbCl4 a metal, semiconductor, or insulator?
Is NbCl4 thermodynamically stable?
What is the crystal structure of NbCl4?
What is the density of NbCl4?
How many polymorphs of NbCl4 are known?
What elements does NbCl4 contain?
Where does the data for NbCl4 come from?
How It Compares
As a distinct member of the niobium chloride family, NbCl4 occupies a unique position due to its inherent thermodynamic stability and semiconducting nature, which differentiate it from the varying stability profiles and electronic behaviors found in other binary niobium halides.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze NbCl4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →